19972020

Research output per year

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Research Output

2020

A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations

Bonafé, F. P., Aradi, B., Hourahine, B., Medrano, C. R., Hernández, F. J., Frauenheim, T. & Sánchez, C. G., 14 Jul 2020, In : Journal of Chemical Theory and Computation . 16, 7, p. 4454-4469 16 p.

Research output: Contribution to journalArticle

DFTB+: 20.1

Hourahine, B., Aradi, B., Pecchia, A., Ehlert, S., Bonafé, F. P., Řezáč, J., Buccheri, A., Kranz, J. J., Dominguez, A., van der Heide, T., Kubař, T., Niehaus, T., Mitchell, I., Camacho, C., Sánchez, C. G., Aradi, B., Yu, V., Cevallos, C., Vitkun, C., Penazzi, G. & 1 others, Pankov, Y., 22 Jul 2020

Research output: Non-textual formSoftware

Open Access
File

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Kohler, C., Kowalczyk, T., Kubař, T., Lee, I. S. & 19 others, Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W. . & Frauenheim, T., 23 Mar 2020, In : Journal of Chemical Physics. 152, 12, 19 p., 124101.

Research output: Contribution to journalArticle

Open Access
File
7 Citations (Scopus)
2 Downloads (Pure)

ELSI -- An open infrastructure for electronic structure solvers

Yu, V. W., Campos, C., Dawson, W., García, A., Havu, V., Hourahine, B., Huhn, W. P., Jacquelin, M., Jia, W., Keçeli, M., Laasner, R., Li, Y., Lin, L., Lu, J., Moussa, J., Roman, J. E., Vázquez-Mayagoitia, Á., Yang, C. & Blum, V., 24 Jun 2020, In : Computer Physics Communications. 256, 107459.

Research output: Contribution to journalArticle

Luminescence behavior of semipolar (10 11) InGaN/GaN "bow-tie" structures on patterned Si substrates

Bruckbauer, J., Trager-Cowan, C., Hourahine, B., Winkelmann, A., Vennéguès, P., Ipsen, A., Yu, X., Zhao, X., Wallace, M. J., Edwards, P. R., Naresh-Kumar, G., Hocker, M., Bauer, S., Müller, R., Bai, J., Thonke, K., Wang, T. & Martin, R. W., 17 Jan 2020, In : Journal of Applied Physics. 127, 3, 8 p., 035705.

Research output: Contribution to journalArticle

Open Access
File
2 Downloads (Pure)

Structural and luminescence imaging and characterisation of semiconductors in the scanning electron microscope

Trager-Cowan, C., Alasmari, A., Avis, W., Bruckbauer, J., Edwards, P. R., Ferenczi, G., Hourahine, B., Kotzai, A., Kraeusel, S., Kusch, G., Martin, R. W., McDermott, R., Gunasekar, N., Nouf-Allehiani, M., Pascal, E., Thomson, D., Vespucci, S., Smith, M. D., Parbrook, P. J., Enslin, J. & 17 others, Mehnke, F., Kuhn, C., Wernicke, T., Kneissl, M., Hagedorn, S., Knauer, A., Walde, S., Weyers, M., Coulon, P-M., Shields, P., Bai, J., Gong, Y., Jiu, L., Zhang, Y., Smith, R., Wang, T. & Winkelmann, A., 25 Mar 2020, In : Semiconductor Science and Technology. 35, 5, 15 p., 054001.

Research output: Contribution to journalArticle

Open Access
File
1 Downloads (Pure)
3 Citations (Scopus)
2019

Collapsed carbon nanotubes: from nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Xu, H., Drozdov, G., Hourahine, B., Jin Gyu, P., Sweat, R., Frauenheim, T. & Dumitrică, T., 31 Mar 2019, In : Carbon. 143, p. 786-792 7 p.

Research output: Contribution to journalArticle

Open Access
File
4 Citations (Scopus)
17 Downloads (Pure)
Open Access
File
3 Citations (Scopus)
15 Downloads (Pure)

Scanning electron microscopy as a flexible tool for investigating the properties of UV-emitting nitride semiconductor thin films

Trager-Cowan, C., Alasmari, A., Avis, W., Bruckbauer, J., Edwards, P. R., Hourahine, B., Kraeusel, S., Kusch, G., Johnston, R., Naresh-Kumar, G., Martin, R. W., Nouf-Allehiani, M., Pascal, E., Spasevski, L., Thomson, D., Vespucci, S., Parbrook, P. J., Smith, M. D., Enslin, J., Mehnke, F. & 16 others, Kneissl, M., Kuhn, C., Wernicke, T., Hagedorn, S., Knauer, A., Kueller, V., Walde, S., Weyers, M., Coulon, P-M., Shields, P. A., Zhang, Y., Jiu, L., Gong, Y., Smith, R. M., Wang, T. & Winkelmann, A., 30 Oct 2019, In : Photonics Research. 7, 11, p. B73-B82 10 p.

Research output: Contribution to journalArticle

Open Access
File
2 Citations (Scopus)

Two beam toy model for dislocation contrast in ECCI

Pascal, E., Hourahine, B., Trager-Cowan, C. & De Graef, M., 31 Aug 2019, In : Microscopy and Microanalysis. 25, S2, p. 1968-1969 2 p.

Research output: Contribution to journalMeeting abstract

Open Access
File
2018

DFTB+: Release 18.1

Hourahine, B. & Aradi, B., 1 Mar 2018

Research output: Non-textual formSoftware

Open Access
File
10 Downloads (Pure)

Dislocation contrast in electron channelling contrast images as projections of strain-like components

Pascal, E., Hourahine, B., Naresh-Kumar, G., Mingard, K. & Trager-Cowan, C., 12 Jun 2018, In : Materials Today: Proceedings. 5, Issue 6, Part 3, p. 14652–14661 10 p.

Research output: Contribution to journalArticle

Open Access
File
4 Citations (Scopus)
21 Downloads (Pure)

Energy-weighted dynamical scattering simulations of electron diffraction modalites in the scanning electron microscope

Pascal, E., Singh, S., Callahan, P. G., Hourahine, B., Trager-Cowan, C. & De Graef, M., 30 Apr 2018, In : Ultramicroscopy. 187, p. 98-106 9 p.

Research output: Contribution to journalArticle

Open Access
File
65 Downloads (Pure)

Principal modes of Maxwell’s equations

Hourahine, B., McArthur, D. & Papoff, F., 3 Apr 2018, The Generalized Multipole Technique for Light Scattering. Wriedt, T. & Eremin, Y. (eds.). Berlin: Springer International Publishing AG, 33 p. (Springer Series on Atomic, Optical, and Plasma Physics).

Research output: Chapter in Book/Report/Conference proceedingChapter

Universal behavior in finite 2D kinetic ferromagnets

Denholm, J. & Hourahine, B., 25 Sep 2018, Ithaca, N.Y., 5 p.

Research output: Working paper

Open Access
File
20 Downloads (Pure)
2017

Coherent control of plasmons in nanoparticles with nonlocal response

McArthur, D., Hourahine, B. & Papoff, F., 1 Jan 2017, In : Optics Communications. 382, p. 258-265 8 p.

Research output: Contribution to journalArticle

Open Access
File
5 Citations (Scopus)
33 Downloads (Pure)

dftbplus/dftbplus [DFTB+]: Release 17.1

Aradi, B. & Hourahine, B., 16 Jun 2017

Research output: Non-textual formSoftware

Open Access

Dynamical simulations of transmission Kikuchi diffraction (TKD) patterns

Pascal, E., Singh, S., Hourahine, B., Trager-Cowan, C. & De Graef, M., 4 Aug 2017, In : Microscopy and Microanalysis. 23, S1, p. 540-541 2 p.

Research output: Contribution to journalConference Contribution

Open Access
File
25 Downloads (Pure)

Enhancing ultraviolet spontaneous emission with a designed quantum vacuum

McArthur, D., Hourahine, B. & Papoff, F., 20 Feb 2017, In : Optics Express. 25, 4, p. 4162-4179 18 p.

Research output: Contribution to journalArticle

Open Access
File
4 Citations (Scopus)
71 Downloads (Pure)

Theory of SERS enhancement: general discussion

Graham, D., Goodacre, R., Arnolds, H., Masson, J-F., Schatz, G., Baumberg, J., Kim, D-H., Aizpurua, J., Lum, W., Silvestri, A., de Nijs, B., Xu, Y., Di Martino, G., Natan, M., Schlücker, S., Wuytens, P., Bruzas, I., Kuttner, C., Hardy, M., Chikkaraddy, R. & 22 others, Martín Sabanés, N., Delfino, I., Dawson, P., Gawinkowski, S., Bontempi, N., Mahajan, S., Reich, S., Hourahine, B., Bell, S., Królikowska, A., Porter, M., Keeler, A., Kamp, M., Fountain, A., Fasolato, C., Giorgis, F., Otero, J. C., Matricardi, C., Van Duyne, R., Lombardi, J., Deckert, V. & Velleman, L., 22 Nov 2017, In : Faraday Discussions. 205, p. 173-211 39 p.

Research output: Contribution to journalComment/debate

9 Citations (Scopus)
2016

Critical impact of Ehrlich-Schwöbel barrier on GaN surface morphology during homoepitaxial growth

Kaufmann, N. A. K., Lahourcade, L., Hourahine, B., Martin, D. & Grandjean, N., 1 Jan 2016, In : Journal of Crystal Growth. 433, p. 36-42 7 p.

Research output: Contribution to journalArticle

Open Access
File
35 Citations (Scopus)
190 Downloads (Pure)

Directional-dependent thickness and bending rigidity of phosphorene

Verma, D., Hourahine, B., Frauenheim, T., James, R. D. & Dumitrică, T., 13 Sep 2016, In : Physical Review B (Condensed Matter). 94, 12, 5 p., 121404(R).

Research output: Contribution to journalArticle

Open Access
File
11 Citations (Scopus)
57 Downloads (Pure)
Open Access
File
11 Citations (Scopus)
107 Downloads (Pure)
Open Access
File
2015
Open Access
File
7 Citations (Scopus)
103 Downloads (Pure)
Open Access
File
1 Citation (Scopus)
103 Downloads (Pure)
2014

Coincident electron channeling and cathodoluminescence studies of threading dislocations in GaN

Naresh-Kumar, G., Bruckbauer, J., Edwards, P. R., Kraeusel, S., Hourahine, B., Martin, R. W., Kappers, M. J., Moram, M. A., Lovelock, S., Oliver, R. A., Humphreys, C. J. & Trager-Cowan, C., Feb 2014, In : Microscopy and Microanalysis. 20, 1, p. 55-60 6 p.

Research output: Contribution to journalArticle

Open Access
File
19 Citations (Scopus)
155 Downloads (Pure)

Electron channeling contrast imaging of defects in III-nitride semiconductors

Trager-Cowan, C., Naresh-Kumar, G., Allehiani, N., Kraeusel, S., Hourahine, B., Vespucci, S., Thomson, D., Bruckbauer, J., Kusch, G., Edwards, P. R., Martin, R. W., Mauder, C., Day, A. P., Winkelmann, A., Vilalta-Clemente, A., Wilkinson, A. J., Parbrook, P. J., Kappers, M. J., Moram, M. A., Oliver, R. A. & 6 others, Humphreys, C. J., Shields, P., Le Boulbar, E. D., Maneuski, D., O'Shea, V. & Mingard, K. P., Aug 2014, In : Microscopy and Microanalysis. 20, S3, p. 1024-1025 2 p.

Research output: Contribution to journalConference Contribution

Open Access
File
70 Downloads (Pure)
118 Downloads (Pure)

Formation of helices in graphene nanoribbons under torsion

Nikiforov, I., Hourahine, B., Frauenheim, T. & Dumitrică, T., 4 Dec 2014, In : Journal of Physical Chemistry Letters. 5, 23, p. 4083–4087 5 p.

Research output: Contribution to journalArticle

Open Access
File
10 Citations (Scopus)
110 Downloads (Pure)

Plasmon modes in single gold nanodiscs

Imura, K., Ueno, K., Misawa, H., Okamoto, H., McArthur, D., Hourahine, B. & Papoff, F., 2014, In : Optics Express. 22, 10, p. 12189-12199 11 p.

Research output: Contribution to journalArticle

Open Access
File
23 Citations (Scopus)
126 Downloads (Pure)
2013

Electron channeling contrast imaging studies of nonpolar nitrides using a scanning electron microscope

Naresh Kumar, G., Mauder, C., Wang, K. R., Kraeusel, S., Bruckbauer, J., Edwards, P. R., Hourahine, B., Kalisch, H., Vescan, A., Giesen, C., Heuken, M., Trampert, A., Day, A. P. & Trager-Cowan, C., 8 Apr 2013, In : Applied Physics Letters. 102, 14, 4 p., 142103.

Research output: Contribution to journalArticle

Open Access
File
15 Citations (Scopus)
119 Downloads (Pure)

Ewald summation on a helix: a route to self-consistent charge density-functional based tight-binding objective molecular dynamics

Nikiforov, I., Hourahine, B., Aradi, B., Frauenheim, T. & Dumitrică, T., 14 Sep 2013, In : Journal of Chemical Physics . 139, 9 p., 094110.

Research output: Contribution to journalArticle

Open Access
File
7 Citations (Scopus)
161 Downloads (Pure)

Optical control of scattering, absorption and lineshape in nanoparticles

Hourahine, B. & Papoff, F., 22 Aug 2013, In : Optics Express. 21, 17, p. 20322-20333 11 p.

Research output: Contribution to journalArticle

Open Access
File
6 Citations (Scopus)
73 Downloads (Pure)
2012

Accurate light scattering for non spherical particles from Mie-type theory

Hourahine, B., Holms, K. & Papoff, F., 2012, 3rd Workshop on theory, modelling and computational methods for semiconductors (TMCSII). Bristol, 6 p. (Journal of Physics Conference Series ; vol. 367).

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

5 Citations (Scopus)

Applications of electron channeling contrast imaging for characterizing nitride semiconductor thin films

Trager-Cowan, C., Gunasekar, N., Hourahine, B., Edwards, P., Bruckbauer, J., Martin, R., Mauder, C., Day, A., England, G., Winkelmann, A., Parbrook, P. & Wilkinson, A., 2012, In : Microscopy and Microanalysis. 18, S2, p. 684-685 2 p.

Research output: Contribution to journalConference Contribution

1 Citation (Scopus)

Defect evolution and interplay in n-type InN

Rauch, C., Tuomisto, F., Vilalta-Clemente, A., Lacroix, B., Ruterana, P., Kraeusel, S., Hourahine, B. & Schaff, W. J., 27 Feb 2012, In : Applied Physics Letters. 100, 9, 3 p., 091907.

Research output: Contribution to journalLetter

8 Citations (Scopus)

Global search for stable screw dislocation cores in III-N semiconductors

Kraeusel, S. & Hourahine, B., Jan 2012, In : Physica Status Solidi A. 209, 1, p. 71-74 4 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Imaging and identifying defects in nitride semiconductor thin films using a scanning electron microscope

Naresh-Kumar, G., Hourahine, B., Vilalta-Clemente, A., Ruterana, P., Gamarra, P., Lacam, C., Tordjman, M., Forte-Poisson, M. A. D., Parbrook, P. J., Day, A. P., England, G. & Trager-Cowan, C., Mar 2012, In : Physica Status Solidi A. 209, 3, p. 424-426 3 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)

Rapid nondestructive analysis of threading dislocations in wurtzite materials using the scanning electron microscope

Gunasekar, N., Hourahine, B., Edwards, P., Day, A. P., Winkelmann, A., Wilkinson, A. J., Parbrook, P. J., England, G. & Trager-Cowan, C., 30 Mar 2012, In : Physical Review Letters. 108, 13, 5 p., 135503.

Research output: Contribution to journalArticle

42 Citations (Scopus)

Simple models for InGaN alloys

Elfituri, F. & Hourahine, B., 2012, In : Physica Status Solidi A. 209, 79, 4 p., pssc.201100147.R1.

Research output: Contribution to journalArticle

1 Citation (Scopus)
Open Access
File
6 Citations (Scopus)
119 Downloads (Pure)
2011

Excited multiplets of Eu in GaN

Hourahine, B., 2011, In : MRS Online Proceedings Library . 1290, p. 46-51 6 p.

Research output: Contribution to journalArticle

Open Access
File
3 Citations (Scopus)
95 Downloads (Pure)

Geometrical Mie theory for resonances in nanoparticles of any shape

Papoff, F. & Hourahine, B., 24 Oct 2011, In : Optics Express. 19, 22, p. 21432-21444 13 p.

Research output: Contribution to journalArticle

34 Citations (Scopus)
2010

DFTB+ and lanthanides

Hourahine, B., Aradi, B. & Frauenheim, T., 2010, In : Journal of Physics Conference Series. 242, 1, 6 p., 012005 .

Research output: Contribution to journalArticle

Open Access
File
7 Citations (Scopus)
179 Downloads (Pure)

Theoretical modelling of rare Earth dopants in GaN

Jones, R. & Hourahine, B., 2010, Rare-Earth Doped III-Nitrides for Optoelectronic and Spintronic Applications. O'Donnell, K. & Dierolf, V. (eds.). Dordrecht, The Netherlands: Springer, p. 1-24 24 p. (Topics in Applied Physics; vol. 124).

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)
2009
Open Access
File
26 Citations (Scopus)
321 Downloads (Pure)

Luminescence of Eu ions in AlxGa1-xN across the entire alloy composition range

Wang, K., O'Donnell, K. P., Hourahine, B., Martin, R. W., Watson, I. M., Lorenz, K. & Alves, E., Sep 2009, In : Physical Review B. 80, 12, 6 p., 125206 .

Research output: Contribution to journalArticle

32 Citations (Scopus)
2008

Luminescence spectroscopy of Eu-implanted zincblende GaN

Roqan, I. S., O'Donnell, K. P., Trager-Cowan, C., Hourahine, B., Martin, R. W., Lorenz, K., Alves, E., As, D. J., Panfilova, M. & Watson, I. M., Jan 2008, In : Physica Status Solidi B. 245, 1, p. 170-173 4 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)